hexaconazole_CONF1_octanol

Title:	hexaconazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208969
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF1_octanol
Cl	0.145584	0.154122	-2.491012
Cl	-2.698219	3.627052	0.347595
O	1.329699	-1.481068	1.671217
N	-0.806675	-2.562535	-0.103385
N	-1.164129	-2.777484	1.165879
N	-2.970962	-2.694610	-0.143211
C	1.128867	-1.095553	0.331937
C	2.513431	-0.737701	-0.221465
C	0.574823	-2.311968	-0.440114
C	3.197985	0.423913	0.488565
C	0.163724	0.099717	0.266536
C	4.593399	0.686337	-0.066065
C	-0.314003	0.696583	-0.902365
C	-0.279973	0.667709	1.460807
C	5.285652	1.855305	0.616919
C	-1.190246	1.772876	-0.888310
C	-1.150036	1.742709	1.509714
C	-1.893926	-2.507168	-0.871344
C	-1.605695	2.288218	0.324595
C	-2.470362	-2.850605	1.094457
H	2.436156	-0.513481	-1.286370
H	3.138238	-1.633896	-0.144963
H	1.171111	-3.188055	-0.179487
H	0.636413	-2.190015	-1.516873
H	2.595484	1.331666	0.382198
H	3.268251	0.223892	1.560916
H	4.528354	0.879363	-1.141566
H	5.204802	-0.214790	0.043778
H	0.537092	-1.946857	1.982457
H	0.073512	0.265795	2.398493
H	5.400358	1.679862	1.688512
H	6.281522	2.026220	0.205120
H	4.718310	2.780269	0.495302
H	-1.539817	2.200371	-1.817678
H	-1.461211	2.142754	2.464619
H	-1.854444	-2.338895	-1.936187
H	-3.080436	-3.024511	1.967013

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.740484
Cl2	C19	1.728182
O3	C7	1.408058
O3	H29	0.970595
N4	C9	1.443851
N4	N5	1.336042
N4	C18	1.332269
N5	C20	1.310226
N6	C20	1.344157
N6	C18	1.313514
C7	C9	1.543597
C7	C11	1.537676
C7	C8	1.533404
C8	C10	1.523845
C8	H22	1.095172
C8	H21	1.090994
C9	H23	1.091336
C9	H24	1.085392
C10	C12	1.524356
C10	H25	1.094686
C10	H26	1.093107
C11	C13	1.396711
C11	C14	1.394907
C12	C15	1.520581
C12	H27	1.094620
C12	H28	1.094490
C13	C16	1.387950
C14	C17	1.383845
C14	H30	1.079695
C15	H31	1.091902
C15	H33	1.091891
C15	H32	1.091122
C16	C19	1.381779
C16	H34	1.081054
C17	C19	1.381923
C17	H35	1.081069
C18	H36	1.078780
C20	H37	1.078790

Solvation input


CPCM Dielectric	-0.01988989Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.71817699	Eh
Nuclear Repulsion	1890.94206290	Eh
Electronic Energy	-3594.66023989	Eh
One Electron Energy	-6093.71850180	Eh
Two Electron Energy	2499.05826190	Eh
Potential Energy	-3402.67603802	Eh
Kinetic Energy	1698.95786103	Eh
Virial Ratio	2.00280190
Dispersion correction	-0.020931567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.63434	-32.61202	1.02232
y	-6.78159	6.46553	-0.31606
z	7.69736	-8.25560	-0.55825
μ [Debye]			3.06776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71817699	Eh
Final Single Point Energy	-1703.73910855
CPCM Dielectric	-0.01988989	Eh
Nuclear Repulsion	1890.9420629	Eh
Dispersion correction	-0.020931567	Eh

Report data

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